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39 #ifndef DENSITY_PROJECTION
40 #define DENSITY_PROJECTION
67 int noOfDensityMatrices,
72 const int* noOfElectronsList,
112 const char *densityFileName,
113 int noOfDensityMatrices,
118 const int* noOfElectronsList,
120 std::vector<int>
const & matrixPermutationVec,
A few matrix algebra routines for dense matrices.
void set_no_occupied_orbs(int noOfOccupiedOrbs_)
Definition: GetDensFromFock.h:282
void set_use_diag_on_error()
Definition: GetDensFromFock.h:386
void set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_)
Set maximum allowed error in eigenvalues of the density matrix.
Definition: GetDensFromFock.h:485
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
int noOfBasisFuncs
Definition: basisinfo.h:120
void set_SCF_step(int step)
Definition: GetDensFromFock.h:212
Memory allocation/deallocation routines.
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
int compute_R_matrix_sparse(const BasisInfoStruct &basisInfo_A, const BasisInfoStruct &basisInfo_B, normalMatrix &result_R, ergo_real sparse_threshold, std::vector< int > const &matrixPermutationVec_A, std::vector< int > const &matrixPermutationVec_B)
compute_R_matrix_sparse computes the overlap matrix between two different basis sets.
Definition: integral_matrix_wrappers.cc:446
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1196
void unset_use_diag_on_error()
Definition: GetDensFromFock.h:388
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
mat::SizesAndBlocks prepareMatrixSizesAndBlocks(int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
Definition: matrix_utilities.cc:47
int get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev)
Choose which method to use for computing the density matrix from Fock matrix.
Definition: GetDensFromFock.cc:76
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
void getMatrixPermutation(const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation, std::vector< int > &inversePermutation)
Definition: matrix_utilities.cc:187
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
ergo_real get_eigvalueErrorLimit() const
Definition: GetDensFromFock.h:546
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int load_density_and_project_full(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, ergo_real **densityMatrixList, int do_purification, const int *noOfElectronsList, ergo_real electronic_temperature)
load_density_and_project_full loads one or two density matrices (depending on value of noOfDensityMat...
Definition: density_projection.cc:61
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
Routines for getting density matrix from a given Fock matrix.
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
#define LOG_AREA_UNDEFINED
Definition: output.h:56
void print(int area, const char *routine)
Definition: utilities.h:111
Xtrans< TX > transpose(TX const &A)
Transposition.
Definition: matrix_proxy.h:131
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
void set_generate_figures(std::string str="")
Plot figures from the recursive expansion.
Definition: GetDensFromFock.h:220
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
Code for setting up basis functions starting from shells.
int get_use_diag_on_error() const
Definition: GetDensFromFock.h:384
An interface file for writing and reading density matrices to/from a file, including basis set inform...
void output_current_memory_usage(int logArea, const char *contextString)
Definition: output.cc:186
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
void unset_generate_figures()
Do not plot figures from the recursive expansion.
Definition: GetDensFromFock.h:232
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
int load_density_and_project_full(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, ergo_real **densityMatrixList, int do_purification, const int *noOfElectronsList, ergo_real electronic_temperature)
load_density_and_project_full loads one or two density matrices (depending on value of noOfDensityMat...
Definition: density_projection.cc:61
Functionality for preparing a starting guess density matrix given a previous density matrix....
void clean_eigs_intervals()
Set bounds for HOMO and LUMO eigenvalues to -/+ inf, thus remove any known bounds.
Definition: GetDensFromFock.h:196
ergo_real get_puri_eig_acc_factor_for_guess() const
Definition: GetDensFromFock.h:550
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonali...
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:57
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.